11263567
 OpenBabel05082101313D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -2.2630   -1.1858    0.8094 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.4184    0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.4545   -0.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2307    0.9907   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4655    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -1.3809   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    1.9853    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.0204    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    0.9495   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    1.4311   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.9212   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.4918    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.1497    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -1.4220   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.0853   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -2.4057   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    2.1839    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    1.6632    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    2.9420    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026   -0.4564    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.1800   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.9054   -0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.5592   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11263567

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
36
2
16
3
29
4
35
37
34
5
15
38
6
33
8
20
7
12
31
11
26
21
19
9
28
25
27
18
10
24
23
30
14
13
17
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.57
20 0.18
3 0.23
5 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
00ABDE4F00000024

>  <PUBCHEM_MMFF94_ENERGY>
31.3679

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17988635333521127442
13024252 1 12035723163584776555
15310529 11 18410580621271666334
16945 1 18335430032120594539
18185500 45 17980195614819435334
19837323 101 17988360352028734977
21028194 46 18055069865701063265
21040471 1 18197220234892696108
21922407 69 17386303063393255620
23235687 12 17417247787586243792
23552423 10 17676769854901810466
24536 1 17896021273973705874
29004967 10 17752486722389550275
369184 2 17346588682076124322
5084963 1 18186799158221297536
68250623 7 18117582680749503026

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.09
1.73
1.19
1.25
0.76
-0.24
-0.42
0.74
-0.96
-0.03
-0.06
-0.26
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.42

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
